Program PWSCF v.5.1.1 starts on 6Oct2015 at 7:29:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 10 3 1018 264 43 Max 25 11 4 1027 281 49 Sum 1159 499 151 48945 13163 2249 bravais-lattice index = 14 lattice parameter (alat) = 6.3166 a.u. unit-cell volume = 331.8663 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.316598 celldm(2)= 1.000000 celldm(3)= 1.520487 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.520487 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.657684 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1315368), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2630736), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1315368), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2630736), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1315368), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2630736), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1315368), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2630736), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1315368), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2630736), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1315368), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2630736), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1315368), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2630736), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1315368), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2630736), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1315368), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2630736), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1315368), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2630736), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1315368), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2630736), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1315368), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2630736), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 48945 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13163 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 28) NL pseudopotentials 0.03 Mb ( 34, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 68, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99984, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 48.9 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 54.0 secs total energy = -117.70148774 Ry Harris-Foulkes estimate = -118.11506110 Ry estimated scf accuracy < 0.92259308 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 1.9 total cpu time spent up to now is 56.3 secs total energy = -117.89236894 Ry Harris-Foulkes estimate = -117.90865675 Ry estimated scf accuracy < 0.05515515 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.8 total cpu time spent up to now is 58.6 secs total energy = -117.88937182 Ry Harris-Foulkes estimate = -117.89833898 Ry estimated scf accuracy < 0.01983973 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs total energy = -117.89203792 Ry Harris-Foulkes estimate = -117.89254763 Ry estimated scf accuracy < 0.00224273 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.7 total cpu time spent up to now is 63.0 secs total energy = -117.89209817 Ry Harris-Foulkes estimate = -117.89232844 Ry estimated scf accuracy < 0.00060104 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 3.0 total cpu time spent up to now is 65.5 secs total energy = -117.89224440 Ry Harris-Foulkes estimate = -117.89230629 Ry estimated scf accuracy < 0.00027454 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -117.89221698 Ry Harris-Foulkes estimate = -117.89225932 Ry estimated scf accuracy < 0.00008989 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.1 total cpu time spent up to now is 69.2 secs total energy = -117.89224018 Ry Harris-Foulkes estimate = -117.89223860 Ry estimated scf accuracy < 0.00000139 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 72.4 secs total energy = -117.89224245 Ry Harris-Foulkes estimate = -117.89224149 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-10, avg # of iterations = 1.8 total cpu time spent up to now is 74.2 secs total energy = -117.89224287 Ry Harris-Foulkes estimate = -117.89224248 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-10, avg # of iterations = 2.1 total cpu time spent up to now is 76.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1665 PWs) bands (ev): -12.8027 -12.8027 -3.0675 -3.0675 -1.8134 -1.8134 0.7749 0.7749 1.5548 1.5548 1.9932 1.9932 2.2376 2.2376 2.3857 2.3857 2.9744 2.9744 3.1992 3.1992 11.2055 11.2055 12.1619 12.1619 12.2429 12.2429 13.7030 13.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1315 ( 1634 PWs) bands (ev): -12.7724 -12.7724 -3.8793 -3.8793 -0.7786 -0.7786 0.7168 0.7168 1.3268 1.3268 1.5259 1.5259 2.0776 2.0776 3.1013 3.1013 3.2003 3.2003 3.5666 3.5666 10.5934 10.5934 11.6315 11.6315 11.7452 11.7452 13.8184 13.8184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2631 ( 1664 PWs) bands (ev): -12.7221 -12.7221 -4.5748 -4.5748 0.3376 0.3376 0.5880 0.5880 1.0342 1.0342 1.2806 1.2806 2.0210 2.0210 3.2019 3.2019 3.8173 3.8173 4.2984 4.2984 9.7620 9.7620 10.7927 10.7927 10.9431 10.9431 13.5631 13.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1641 PWs) bands (ev): -12.7719 -12.7713 -3.0491 -3.0342 -1.7658 -1.7265 0.8622 0.9037 1.5401 1.5503 1.8020 2.0317 2.1793 2.1813 2.2813 2.4184 2.9161 2.9328 3.2443 3.2526 11.1693 11.3161 11.8448 12.0507 12.1571 12.1820 13.9650 14.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1315 ( 1647 PWs) bands (ev): -12.7420 -12.7415 -3.8372 -3.8354 -0.7534 -0.7262 0.7630 0.8018 1.2564 1.2721 1.5328 1.6084 2.0490 2.0577 3.0277 3.0593 3.2250 3.2326 3.5178 3.5233 10.5711 10.6631 11.3668 11.5169 11.6358 11.6614 14.0245 14.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2631 ( 1656 PWs) bands (ev): -12.6923 -12.6919 -4.5258 -4.5253 0.2345 0.2743 0.6584 0.6618 1.0107 1.0119 1.3616 1.4233 2.0217 2.0243 3.2362 3.2375 3.7396 3.7735 4.2448 4.2473 9.7823 9.7896 10.5560 10.5859 10.8111 10.8222 13.8148 13.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1633 PWs) bands (ev): -12.6921 -12.6913 -2.9874 -2.9639 -1.5967 -1.5288 0.8930 1.0010 1.4500 1.4560 1.5112 1.7987 2.0741 2.0840 2.5211 2.5558 2.8185 2.9428 3.4585 3.4769 10.9922 11.1841 11.3223 11.6278 12.0447 12.0678 14.5381 14.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1315 ( 1636 PWs) bands (ev): -12.6632 -12.6624 -3.7288 -3.7257 -0.6553 -0.6042 0.6737 0.6955 1.1288 1.1533 1.7390 1.7617 2.0203 2.1474 2.9490 3.0359 3.2446 3.3039 3.5402 3.5731 10.2546 10.2550 11.1680 11.2663 11.4964 11.5231 14.5292 14.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2631 ( 1643 PWs) bands (ev): -12.6152 -12.6145 -4.4013 -4.4003 -0.0130 0.0384 0.7116 0.7480 0.9783 0.9899 1.6909 1.7003 2.1308 2.1671 3.3814 3.3897 3.5895 3.6657 4.1455 4.1589 9.2628 9.3796 10.4012 10.4399 10.6087 10.6264 14.4717 14.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1628 PWs) bands (ev): -12.5988 -12.5980 -2.9087 -2.8870 -1.3575 -1.2846 0.6359 0.7014 1.2746 1.3360 1.3590 1.4866 1.9482 1.9530 2.5243 2.5283 3.4155 3.4769 4.0440 4.0803 10.2137 10.5709 10.7257 10.9664 11.9033 11.9208 14.3052 14.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1315 ( 1632 PWs) bands (ev): -12.5710 -12.5703 -3.6046 -3.6013 -0.4995 -0.4321 0.3222 0.3477 1.0508 1.0607 1.6892 1.7017 2.0716 2.2009 3.1065 3.1207 3.4626 3.5395 4.0281 4.0609 9.1961 9.3269 11.1818 11.1960 11.3590 11.3988 14.1563 14.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2631 ( 1630 PWs) bands (ev): -12.5248 -12.5242 -4.2591 -4.2580 -0.2940 -0.2642 0.6837 0.7052 0.9854 1.0082 1.6886 1.6961 2.6789 2.7488 3.5077 3.5488 3.7564 3.8830 4.1290 4.1591 8.0852 8.2348 10.3555 10.3628 10.8247 10.8593 14.5721 14.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1642 PWs) bands (ev): -12.5363 -12.5360 -2.8488 -2.8399 -1.1498 -1.1145 0.3990 0.4138 1.1449 1.1960 1.2826 1.2974 1.8680 1.8708 2.4415 2.4433 3.7782 3.7844 5.1833 5.2371 8.8841 9.0298 10.5313 10.6146 11.8202 11.8263 13.8509 13.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1315 ( 1633 PWs) bands (ev): -12.5091 -12.5089 -3.5218 -3.5203 -0.3038 -0.2384 -0.0206 0.0297 0.9997 1.0023 1.6003 1.6034 2.0152 2.0560 3.0717 3.0769 3.8064 3.8147 5.0825 5.1460 7.9724 8.0753 11.1423 11.1500 11.2656 11.3006 13.2421 13.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2631 ( 1633 PWs) bands (ev): -12.4642 -12.4639 -4.1654 -4.1649 -0.4766 -0.4677 0.6448 0.6508 1.0113 1.0212 1.6129 1.6158 2.8815 2.9080 3.6404 3.6514 4.0745 4.0880 4.8442 4.9347 6.7682 6.8902 10.1985 10.2018 11.5713 11.5828 12.7877 12.8497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1635 PWs) bands (ev): -12.7165 -12.7157 -3.0069 -2.9847 -1.6517 -1.5897 0.9218 1.0177 1.4979 1.5096 1.5855 1.8704 2.1049 2.1258 2.3622 2.5170 2.8113 2.8568 3.3946 3.4212 11.0712 11.3489 11.4192 11.7928 12.0484 12.0767 14.4031 14.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1315 ( 1636 PWs) bands (ev): -12.6873 -12.6866 -3.7617 -3.7588 -0.6878 -0.6425 0.7376 0.7734 1.1553 1.1872 1.6829 1.7567 2.0217 2.0542 2.9269 2.9965 3.2573 3.2997 3.5049 3.5402 10.4211 10.4784 11.1801 11.3224 11.4988 11.5296 14.4060 14.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2631 ( 1649 PWs) bands (ev): -12.6388 -12.6381 -4.4391 -4.4381 0.0682 0.1222 0.7021 0.7350 0.9853 0.9917 1.6294 1.6644 2.0352 2.0426 3.3262 3.3328 3.6416 3.7004 4.1688 4.1725 9.5251 9.6162 10.3900 10.4180 10.6196 10.6372 14.2886 14.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1627 PWs) bands (ev): -12.6297 -12.6288 -2.9359 -2.9118 -1.4445 -1.3686 0.7775 0.8688 1.3449 1.4158 1.4395 1.6203 1.8826 2.0164 2.5661 2.6767 2.9282 3.0345 3.8499 3.8995 10.7343 10.8381 11.1660 11.1953 11.8363 11.8837 14.6950 14.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1315 ( 1631 PWs) bands (ev): -12.6015 -12.6007 -3.6455 -3.6419 -0.5583 -0.4952 0.5018 0.5119 1.0449 1.0688 1.7677 1.8108 2.0658 2.2145 2.9758 3.0553 3.2182 3.2910 3.8590 3.9179 9.7285 9.8196 11.1314 11.1595 11.3533 11.3949 14.7049 14.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2631 ( 1633 PWs) bands (ev): -12.5547 -12.5541 -4.3057 -4.3046 -0.1690 -0.1283 0.6580 0.6873 0.9867 1.0152 1.8065 1.8294 2.3603 2.4109 3.3755 3.4106 3.7615 3.8087 4.1007 4.1264 8.6591 8.8013 10.2688 10.2928 10.6597 10.7023 14.9881 15.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1633 PWs) bands (ev): -12.5513 -12.5507 -2.8659 -2.8496 -1.2149 -1.1546 0.5320 0.5671 1.2102 1.2832 1.2934 1.4190 1.7021 1.9152 2.4340 2.5555 3.4887 3.5219 4.7420 4.8064 9.6657 9.9356 10.6382 10.8114 11.6538 11.6998 13.9740 14.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1315 ( 1638 PWs) bands (ev): -12.5240 -12.5235 -3.5421 -3.5394 -0.3792 -0.3085 0.1635 0.2061 0.9427 0.9616 1.6688 1.7203 2.0566 2.1385 3.0317 3.0768 3.5185 3.5633 4.6688 4.7408 8.6642 8.7994 10.9552 10.9749 11.3555 11.3948 13.6623 13.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2631 ( 1633 PWs) bands (ev): -12.4788 -12.4783 -4.1877 -4.1869 -0.3698 -0.3506 0.5623 0.5867 1.0167 1.0456 1.7262 1.7496 2.8116 2.8724 3.4308 3.4867 3.9370 3.9905 4.5056 4.5883 7.5029 7.6443 9.9704 10.0051 11.2542 11.2638 13.7303 13.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1626 PWs) bands (ev): -12.5197 -12.5195 -2.8326 -2.8285 -1.0909 -1.0766 0.4228 0.4326 1.1573 1.1872 1.2309 1.3466 1.6420 1.8752 2.3793 2.5061 3.6968 3.7108 5.4612 5.4622 8.9401 8.9704 10.5953 10.6216 11.5871 11.6285 13.7020 13.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1315 ( 1633 PWs) bands (ev): -12.4928 -12.4926 -3.5002 -3.4993 -0.1917 -0.1756 -0.0312 -0.0305 0.9024 0.9183 1.6219 1.6737 2.0276 2.0546 3.0010 3.0478 3.7167 3.7360 5.3689 5.3699 7.9899 8.0071 10.8646 10.9020 11.3795 11.3925 13.1661 13.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2631 ( 1633 PWs) bands (ev): -12.4482 -12.4480 -4.1406 -4.1405 -0.4435 -0.4426 0.5175 0.5432 1.0325 1.0561 1.6833 1.7060 2.8973 2.9182 3.5428 3.5793 3.9854 4.0251 5.1845 5.1983 6.7428 6.7571 9.8461 9.8857 12.1992 12.2048 12.2767 12.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1629 PWs) bands (ev): -12.5574 -12.5567 -2.8729 -2.8537 -1.2419 -1.1730 0.6472 0.6898 1.2602 1.2924 1.3243 1.5088 1.6039 1.8495 2.5480 2.6862 3.1523 3.1908 4.6185 4.6837 10.1802 10.5180 10.7542 10.9739 11.4665 11.5304 14.2020 14.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1315 ( 1641 PWs) bands (ev): -12.5301 -12.5294 -3.5503 -3.5471 -0.4023 -0.3311 0.2996 0.3384 0.8564 0.8767 1.7694 1.8270 2.1028 2.1886 3.0309 3.0640 3.2435 3.2554 4.5644 4.6367 9.1200 9.2490 10.7003 10.7366 11.4496 11.4632 14.2915 14.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2631 ( 1635 PWs) bands (ev): -12.4847 -12.4842 -4.1966 -4.1957 -0.2769 -0.2501 0.4762 0.4916 1.0303 1.0630 1.8840 1.9180 2.6660 2.7221 3.2768 3.3405 3.8831 3.9314 4.4503 4.5325 7.9714 8.1119 9.6797 9.7110 11.1643 11.1793 14.6205 14.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1641 PWs) bands (ev): -12.5093 -12.5090 -2.8269 -2.8182 -1.0773 -1.0436 0.5908 0.6100 1.1066 1.1810 1.2504 1.3676 1.4457 1.7326 2.4951 2.6365 3.4269 3.4465 5.3038 5.3392 9.7558 9.8975 10.7986 10.8877 11.1542 11.2530 13.0492 13.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1315 ( 1632 PWs) bands (ev): -12.4825 -12.4822 -3.4873 -3.4857 -0.2110 -0.1548 0.1346 0.1778 0.6816 0.6936 1.7480 1.8235 2.0821 2.1233 2.9537 3.0388 3.4357 3.4627 5.2113 5.2504 8.6787 8.7500 10.2695 10.3303 11.7062 11.7225 13.3564 13.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2631 ( 1633 PWs) bands (ev): -12.4381 -12.4378 -4.1251 -4.1247 -0.2949 -0.2845 0.2892 0.3052 1.0667 1.0884 1.8851 1.9213 2.8906 2.9352 3.3279 3.3868 3.8269 3.8829 5.0266 5.0709 7.4611 7.5338 9.1577 9.2093 11.9891 12.0154 13.2277 13.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1653 PWs) bands (ev): -12.4925 -12.4925 -2.8088 -2.8088 -1.0106 -1.0106 0.8081 0.8295 0.8295 0.8943 1.3246 1.3246 1.4026 1.5958 2.5805 2.7107 3.4003 3.4003 5.4300 5.4300 10.4308 10.4308 10.6115 10.8368 11.3149 11.3149 11.6878 11.9035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1315 ( 1632 PWs) bands (ev): -12.4660 -12.4660 -3.4653 -3.4653 -0.1077 -0.1077 0.2959 0.2959 0.4023 0.4207 1.7988 1.8951 2.1056 2.1056 2.9540 3.0567 3.3922 3.3922 5.3291 5.3291 9.2610 9.2610 9.5358 9.6185 12.3461 12.3461 12.7144 12.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2631 ( 1638 PWs) bands (ev): -12.4219 -12.4219 -4.1004 -4.1004 -0.1243 -0.1243 0.0415 0.0471 1.0957 1.0957 1.9770 2.0208 2.9595 2.9595 3.3262 3.3262 3.7430 3.8124 5.1306 5.1306 8.0863 8.0863 8.3007 8.3612 12.7416 12.7416 13.2753 13.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3480 ev ! total energy = -117.89224351 Ry Harris-Foulkes estimate = -117.89224293 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.99735563 Ry hartree contribution = 24.33344793 Ry xc contribution = -41.89662304 Ry ewald contribution = -79.33171277 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AuCN.save init_run : 5.90s CPU 21.03s WALL ( 1 calls) electrons : 25.37s CPU 27.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 2.97s WALL ( 1 calls) potinit : 0.46s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 20.45s CPU 20.69s WALL ( 11 calls) sum_band : 3.34s CPU 3.79s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.74s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.13s CPU 0.46s WALL ( 12 calls) newd : 1.12s CPU 1.56s WALL ( 12 calls) mix_rho : 0.42s CPU 1.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.17s WALL ( 828 calls) cegterg : 19.65s CPU 19.67s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.32s WALL ( 396 calls) addusdens : 0.35s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 11.46s CPU 12.44s WALL ( 1422 calls) s_psi : 0.77s CPU 0.95s WALL ( 1422 calls) g_psi : 0.01s CPU 0.02s WALL ( 990 calls) cdiaghg : 4.35s CPU 4.16s WALL ( 1386 calls) cegterg:over : 1.44s CPU 1.20s WALL ( 990 calls) cegterg:upda : 0.03s CPU 0.14s WALL ( 990 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 9.56s CPU 10.00s WALL ( 1422 calls) h_psi:vnl : 1.89s CPU 2.43s WALL ( 1422 calls) add_vuspsi : 0.30s CPU 0.61s WALL ( 1422 calls) General routines calbec : 2.12s CPU 2.13s WALL ( 1818 calls) fft : 0.97s CPU 2.22s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 10.64s CPU 11.12s WALL ( 134888 calls) interpolate : 0.18s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 7.94s CPU 8.92s WALL ( 135336 calls) PWSCF : 0m39.55s CPU 1m21.10s WALL This run was terminated on: 7:30:37 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=